2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;bis(prop-2-enoic acid)

C17H32O6 — CID 86597798

IUPAC2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.CC(C)CCC(CO)(CO)C(C)C
InChIInChI=1S/C11H24O2.2C3H4O2/c1-9(2)5-6-11(7-12,8-13)10(3)4;2*1-2-3(4)5/h9-10,12-13H,5-8H2,1-4H3;2*2H,1H2,(H,4,5)
InChIKeyJPUUHMJHPQBDEQ-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.56
Rot. Bonds8

About 2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;bis(prop-2-enoic acid)

2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;bis(prop-2-enoic acid) (PubChem CID 86597798) has the molecular formula C17H32O6 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;bis(prop-2-enoic acid).

Molecular Properties

Compound Name2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;bis(prop-2-enoic acid)
PubChem CID86597798
Molecular FormulaC17H32O6
Molecular Weight332.44 g/mol
Exact Mass332.22
IUPAC Name2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.CC(C)CCC(CO)(CO)C(C)C
InChIInChI=1S/C11H24O2.2C3H4O2/c1-9(2)5-6-11(7-12,8-13)10(3)4;2*1-2-3(4)5/h9-10,12-13H,5-8H2,1-4H3;2*2H,1H2,(H,4,5)
InChIKeyJPUUHMJHPQBDEQ-UHFFFAOYSA-N
XLogP2.56
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;bis(prop-2-enoic acid)?
The IUPAC name of 2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;bis(prop-2-enoic acid) (CID 86597798) is 2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;bis(prop-2-enoic acid).
What is the SMILES notation for 2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;bis(prop-2-enoic acid)?
The canonical SMILES for 2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;bis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.CC(C)CCC(CO)(CO)C(C)C.
What is the InChIKey of 2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;bis(prop-2-enoic acid)?
The InChIKey is JPUUHMJHPQBDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2.2C3H4O2/c1-9(2)5-6-11(7-12,8-13)10(3)4;2*1-2-3(4)5/h9-10,12-13H,5-8H2,1-4H3;2*2H,1H2,(H,4,5).
What are the key properties of 2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;bis(prop-2-enoic acid)?
2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;bis(prop-2-enoic acid) has a molecular weight of 332.44 g/mol, XLogP of 2.56, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;bis(prop-2-enoic acid) is sourced from PubChem (CID 86597798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).